MMsINC Database Search


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MMsINC code: MMs00347168

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CNC(=O)CC1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O2/c1-13-7-9-15(10-8-13)18-20-17(23-21-18)12-19-16(22)11-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9934 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -6.48697	SlogP: 3.89802	Reactive groups: 0

Topological Properties
Globularity: 0.0267578	Sterimol/B1: 2.75191	Sterimol/B2: 3.19913	Sterimol/B3: 3.40391
Sterimol/B4: 5.33729	Sterimol/L: 20.7286

Surface and Volume Properties
Accessible surface: 606.184	Positive charged surface: 406.386	Negative charged surface: 199.798	Volume: 312.75
Hydrophobic surface: 506.28	Hydrophilic surface: 99.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.